1-[1-(3-methoxybenzoyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 781131
• Molecular Formular: C24H28F3N3O2
• Molecular Mass: 447.4932296
• Monoisotopic Mass: 447.21336181
• SMILES: N1(C(=O)c2cc(OC)ccc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H28F3N3O2/c1-32-22-9-2-5-18(15-22)23(31)30-10-4-8-21(17-30)29-13-11-28(12-14-29)20-7-3-6-19(16-20)24(25,26)27/h2-3,5-7,9,15-16,21H,4,8,10-14,17H2,1H3
• InChIKey: ARQIZYJGCPNAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methoxybenzoyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(3-methoxybenzoyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-[1-(3-methoxybenzoyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2391212
• LogD (pH = 7.4): 3.8693955
• Log P: 4.2138643
• Molar Refractivity: 119.1456 cm^3
• Polarizability: 44.056355 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.07
• LOG S: -5.11
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3